Research on the Standard Enthalpies of Formation for Alkyl Derivatives with A Novel Molecular Connectivity Index

Feng Changjun, Li Mingjian#
(Feng Changjun:Department of Chemistry, Xuzhou Normal University, Xuzhou 221009)
(#Li Mingjian:Department of Chemistry, Xuzhou Education College, Xuzhou 221006)

Abstract Based on the adjacency matrix and atomic parameter (fi), a molecular connectivity index (mQ) has been developed in this paper. Their correlation coefficients (r) between 1Q and the standard enthalpies (Δf Hmq) of formation for 7 alkyl derivatives (such as fluoro-, chloro-, bromo-, iodo-alkanes, amines, alcohols and thio-alcohols) are 0.9998, 0.9987, 0.9994, 0.9964, 0.9960, 0.9985, 0.9989 respectively. Better satisfactory linear equation between 1Q and Δf Hmqof 42 alkyl derivatives is set up as: -ΔfHmq= -19.0331+66.2741 1Q, r = 0.9307. The correlativity is better than that reported in the literature [9], in which r is equal to 0.2930.
Key words Atomic parameter, Connectivity index, Alkyl derivative, Standard enthalpy of formation, Quantitative structure-property relationship

　

一种用于烷烃衍生物标准生成焓研究的连接性指数

冯长君 李鸣建#
(徐州师范大学化学系 徐州 221009 #徐州教育学院化学系 徐州 221006)

摘要 基于邻接矩阵和原子参数(fi)，构建新的连接性指数(mQ)，其中的1Q与7类烷基衍生物(如氟代烷、氯代烷、溴代烷、碘代烷、醇、硫醇及胺)标准生成焓(Δf Hmq)的相关系数均在0.996以上。拟合42种烷基衍生物的Δf Hmq与1Q的直线方程为：-Δf Hmq= -19.0331+66.27411Q, r = 0.9307；相关性明显优于文献[9]的研究结果(其r仅为0.2930)
关键词 原子参数 连接性指数 烷基衍生物 标准生成焓 定量构效关系

冯长君 男，48岁，教授，从事物理化学及物质构效学研究。 E-mail:xzsd_fcj@263.net
江苏省高校自然科学研究项目02KJB150008
2002-01-04收稿，2002-04-15修回

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